Organosulfur compounds were removed from commercial diesel by reactive adsorption on metal impregnated functionalized polymers at ambient temperature and pressure. The equilibrium adsorption capacities of Ag(+) and Cu(+) impregnated resins for dibenzothiophene (DBT) are 13 mg/gm and 9.6 mg/gm. Adsorption and desorption cycle studies in a column packed with Ag(+) and Cu(+) loaded BSR resin showed intraparticle resistance affecting uptake of the sulfur compounds. Only 40% of the adsorbed organo-sulfur compounds was recovered by solvent regeneration using toluene, but complete regeneration of the bed was possible by simultaneous microwave heating. Density functional theory (DFT) calculations show stronger interaction between organosulfur compounds and Cu(I) on the polymer resins. The interaction energy increases with the number of substituents around 'S' in the structure, giving stronger interaction of the metal ions with dialkyl-substituted dibenzothiophene than monosubstituted and unsubstituted thiophene.